MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02335670

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O=C(C(=O)NC(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15NO2/c1-12(13-8-4-2-5-9-13)17-16(19)15(18)14-10-6-3-7-11-14/h2-12H,1H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8733 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.95747	SlogP: 2.8422	Reactive groups: 0

Topological Properties
Globularity: 0.0604285	Sterimol/B1: 2.24215	Sterimol/B2: 2.24827	Sterimol/B3: 5.18029
Sterimol/B4: 5.61998	Sterimol/L: 16.0561

Surface and Volume Properties
Accessible surface: 496.421	Positive charged surface: 267.25	Negative charged surface: 229.172	Volume: 255.5
Hydrophobic surface: 412.469	Hydrophilic surface: 83.952

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.